[3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate

C8H16NO3S- — CID 115025444

IUPAC[3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate
SMILESCC(C)(C)OC1(CS(=O)[O-])CNC1
InChIInChI=1S/C8H17NO3S/c1-7(2,3)12-8(4-9-5-8)6-13(10)11/h9H,4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyKSVPXTLYYLWQJD-UHFFFAOYSA-M
MW206.29 g/mol
LogP0.02
Rot. Bonds3

About [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate

[3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate (PubChem CID 115025444) has the molecular formula C8H16NO3S- and a molecular weight of 206.29 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate
PubChem CID115025444
Molecular FormulaC8H16NO3S-
Molecular Weight206.29 g/mol
Exact Mass206.09
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate
SMILESCC(C)(C)OC1(CS(=O)[O-])CNC1
InChIInChI=1S/C8H17NO3S/c1-7(2,3)12-8(4-9-5-8)6-13(10)11/h9H,4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyKSVPXTLYYLWQJD-UHFFFAOYSA-M
XLogP0.02
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate (CID 115025444) is [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate is CC(C)(C)OC1(CS(=O)[O-])CNC1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate?
The InChIKey is KSVPXTLYYLWQJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S/c1-7(2,3)12-8(4-9-5-8)6-13(10)11/h9H,4-6H2,1-3H3,(H,10,11)/p-1.
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate?
[3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate has a molecular weight of 206.29 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]azetidin-3-yl]methanesulfinate is sourced from PubChem (CID 115025444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).